CID 104032

Dodecylthioacetonitrile

Structural Information

Molecular Formula
C14H27NS
SMILES
CCCCCCCCCCCCSCC#N
InChI
InChI=1S/C14H27NS/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2-11,13-14H2,1H3
InChIKey
INBMWUQPDJOXCH-UHFFFAOYSA-N
Compound name
2-dodecylsulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.18642 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.19370 153.6
[M+Na]+ 264.17564 162.5
[M+NH4]+ 259.22024 158.3
[M+K]+ 280.14958 150.1
[M-H]- 240.17914 147.0
[M+Na-2H]- 262.16109 154.1
[M]+ 241.18587 152.6
[M]- 241.18697 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.